2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile

C13H12ClNO2 — CID 117377922

IUPAC2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Cl)OC1(CCCC1)O2
InChIInChI=1S/C13H12ClNO2/c14-10-8-12-11(7-9(10)3-6-15)16-13(17-12)4-1-2-5-13/h7-8H,1-5H2
InChIKeyVJPYYZYBZOGNLO-UHFFFAOYSA-N
MW249.70 g/mol
LogP3.45
Rot. Bonds1

About 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile

2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile (PubChem CID 117377922) has the molecular formula C13H12ClNO2 and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile
PubChem CID117377922
Molecular FormulaC13H12ClNO2
Molecular Weight249.70 g/mol
Exact Mass249.06
IUPAC Name2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile
SMILESN#CCc1cc2c(cc1Cl)OC1(CCCC1)O2
InChIInChI=1S/C13H12ClNO2/c14-10-8-12-11(7-9(10)3-6-15)16-13(17-12)4-1-2-5-13/h7-8H,1-5H2
InChIKeyVJPYYZYBZOGNLO-UHFFFAOYSA-N
XLogP3.45
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile?
The IUPAC name of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile (CID 117377922) is 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile.
What is the SMILES notation for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile?
The canonical SMILES for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile is N#CCc1cc2c(cc1Cl)OC1(CCCC1)O2.
What is the InChIKey of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile?
The InChIKey is VJPYYZYBZOGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2/c14-10-8-12-11(7-9(10)3-6-15)16-13(17-12)4-1-2-5-13/h7-8H,1-5H2.
What are the key properties of 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile?
2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile has a molecular weight of 249.70 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chlorospiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl)acetonitrile is sourced from PubChem (CID 117377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).